2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid

C24H43NO6 — CID 87992606

IUPAC2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(N)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(28)20-24(25,23(29)30)19-21(26)27/h9-10H,2-8,11-20,25H2,1H3,(H,26,27)(H,29,30)/b10-9-
InChIKeyDARZRFSBJABFNU-KTKRTIGZSA-N
MW441.61 g/mol
LogP5.21
Rot. Bonds21

About 2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid

2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid (PubChem CID 87992606) has the molecular formula C24H43NO6 and a molecular weight of 441.61 g/mol. Its IUPAC name is 2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid
PubChem CID87992606
Molecular FormulaC24H43NO6
Molecular Weight441.61 g/mol
Exact Mass441.31
IUPAC Name2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)CC(N)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(28)20-24(25,23(29)30)19-21(26)27/h9-10H,2-8,11-20,25H2,1H3,(H,26,27)(H,29,30)/b10-9-
InChIKeyDARZRFSBJABFNU-KTKRTIGZSA-N
XLogP5.21
TPSA126.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.61
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-octadec-9-enoxy]-3-oxopropanoic acid
CID 162351313
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
[(E)-hexadec-5-enyl] propanoate
CID 23434883
33-icos-13-enoyloxytritriacontanoic acid
CID 166098133
27-octadec-9-enoyloxyheptacosanoic acid
CID 54307945
12-icos-13-enoyloxydodecanoic acid
CID 166098152
10-octadec-9-enoxy-10-oxodecanoic acid
CID 162351314
17-docos-13-enoyloxyheptadecanoic acid
CID 166098020
27-tetracos-15-enoyloxyheptacosanoic acid
CID 166098088
15-[(Z)-nonadec-10-enoyl]oxypentadecanoic acid
CID 171117672
dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)
CID 157244345

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid (CID 87992606) is 2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid is CCCCCCCC/C=C\CCCCCCCCOC(=O)CC(N)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid?
The InChIKey is DARZRFSBJABFNU-KTKRTIGZSA-N. The full InChI is InChI=1S/C24H43NO6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-22(28)20-24(25,23(29)30)19-21(26)27/h9-10H,2-8,11-20,25H2,1H3,(H,26,27)(H,29,30)/b10-9-.
What are the key properties of 2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid?
2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid has a molecular weight of 441.61 g/mol, XLogP of 5.21, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[2-[(Z)-octadec-9-enoxy]-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 87992606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).